2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile

C17H16N2 — CID 70398112

IUPAC2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile
SMILESC=C(C#N)c1ccc(-c2ccc(CCC)cn2)cc1
InChIInChI=1S/C17H16N2/c1-3-4-14-5-10-17(19-12-14)16-8-6-15(7-9-16)13(2)11-18/h5-10,12H,2-4H2,1H3
InChIKeyUFASLPYMBJSLKE-UHFFFAOYSA-N
MW248.33 g/mol
LogP4.24
Rot. Bonds4

About 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile

2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile (PubChem CID 70398112) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile
PubChem CID70398112
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile
SMILESC=C(C#N)c1ccc(-c2ccc(CCC)cn2)cc1
InChIInChI=1S/C17H16N2/c1-3-4-14-5-10-17(19-12-14)16-8-6-15(7-9-16)13(2)11-18/h5-10,12H,2-4H2,1H3
InChIKeyUFASLPYMBJSLKE-UHFFFAOYSA-N
XLogP4.24
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile (CID 70398112) is 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile is C=C(C#N)c1ccc(-c2ccc(CCC)cn2)cc1.
What is the InChIKey of 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile?
The InChIKey is UFASLPYMBJSLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-3-4-14-5-10-17(19-12-14)16-8-6-15(7-9-16)13(2)11-18/h5-10,12H,2-4H2,1H3.
What are the key properties of 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile?
2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile has a molecular weight of 248.33 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-propyl-2-pyridinyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 70398112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).